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{
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"results": [
{
"id": "mp-1228835",
"created_at": "2022-09-04T14:47:04.950884Z",
"structure_string": "Cs1 Hg1 Br2 Cl1\n1.0\n5.655472 0.000000 0.000000\n0.000000 5.655472 0.000000\n0.000000 0.000000 5.490166\nCs Hg Br Cl\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Cl\n",
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"formula_full": "Cs1 Hg1 Br2 Cl1",
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{
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"structure_string": "K4 Os2 N2 Cl10\n1.0\n4.782333 -8.147804 0.000000\n4.782333 8.147804 0.000000\n0.000000 0.000000 8.112840\nK Os N Cl\n4 2 2 10\ndirect\n0.328935 0.671065 0.104179 K\n0.933356 0.066644 0.447385 K\n0.671065 0.328935 0.604179 K\n0.066644 0.933356 0.947385 K\n0.174320 0.825680 0.486119 Os\n0.825680 0.174320 0.986119 Os\n0.869631 0.130369 0.800454 N\n0.130369 0.869631 0.300454 N\n0.768585 0.231415 0.280956 Cl\n0.260664 0.096004 0.595167 Cl\n0.445167 0.894621 0.438286 Cl\n0.894621 0.445167 0.938286 Cl\n0.903996 0.739336 0.595167 Cl\n0.231415 0.768585 0.780956 Cl\n0.105379 0.554833 0.438286 Cl\n0.739336 0.903996 0.095167 Cl\n0.554833 0.105379 0.938286 Cl\n0.096004 0.260664 0.095167 Cl\n",
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"formula_full": "K4 Os2 N2 Cl10",
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"updated_at": "2021-11-28T01:35:24.596000Z",
"spacegroup": 36
},
{
"id": "mp-1104471",
"created_at": "2022-09-04T14:41:30.179637Z",
"structure_string": "Mo2 Br8 N4\n1.0\n-5.336222 5.336222 4.317317\n5.336222 -5.336222 4.317317\n5.336222 5.336222 -4.317317\nMo Br N\n2 8 4\ndirect\n0.850662 0.850662 0.000000 Mo\n0.149338 0.149338 0.000000 Mo\n0.787581 0.012350 0.224768 Br\n0.787581 0.562813 0.775232 Br\n0.562813 0.787581 0.775232 Br\n0.012350 0.787581 0.224768 Br\n0.212419 0.987650 0.775232 Br\n0.212419 0.437187 0.224768 Br\n0.437187 0.212419 0.224768 Br\n0.987650 0.212419 0.775232 Br\n0.270573 0.270573 0.541147 N\n0.729427 0.729427 0.458853 N\n0.729427 0.270573 0.000000 N\n0.270573 0.729427 0.000000 N\n",
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"elements": [
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],
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"density": 2.995704447175998,
"density_atomic": 0.02846992534593322,
"volume": 491.74698668466397,
"volume_molar": 21.152639800863515,
"formula_full": "Mo2 Br8 N4",
"formula_reduced": "Mo(Br2N)2",
"formula_anonymous": "AB2C4",
"energy": -56.72890352,
"energy_per_atom": -4.052064537142857,
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"updated_at": "2021-11-28T01:35:22.719000Z",
"spacegroup": 139
},
{
"id": "mp-998412",
"created_at": "2022-09-04T14:40:08.493712Z",
"structure_string": "K1 Ge1 Br3\n1.0\n3.937240 3.989831 0.000000\n-3.937240 3.989831 0.000000\n0.000000 0.132776 5.590470\nK Ge Br\n1 1 3\ndirect\n0.001847 0.001847 0.000595 K\n0.521622 0.521622 0.533423 Ge\n0.985440 0.501855 0.513643 Br\n0.494286 0.494286 0.000787 Br\n0.501855 0.985440 0.513643 Br\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Br-Ge-K",
"density": 3.322678412891685,
"density_atomic": 0.02846723577922971,
"volume": 175.64051665487327,
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"formula_full": "K1 Ge1 Br3",
"formula_reduced": "KGeBr3",
"formula_anonymous": "ABC3",
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"total_magnetization": 5.9e-06,
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"updated_at": "2021-11-28T01:34:54.687000Z",
"spacegroup": 8
},
{
"id": "mp-20832",
"created_at": "2022-09-04T14:46:57.897445Z",
"structure_string": "Zn1 In2 Te4\n1.0\n-3.119131 3.119131 6.318670\n3.119131 -3.119131 6.318670\n3.119131 3.119131 -6.318670\nZn In Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.654638 0.133165 0.051408 Te\n0.396770 0.345362 0.478527 Te\n0.866835 0.918243 0.521473 Te\n0.081757 0.603230 0.948592 Te\n",
"nsites": 7,
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"elements": [
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"Te"
],
"chemical_system": "In-Te-Zn",
"density": 5.439163221277789,
"density_atomic": 0.02846722567342104,
"volume": 245.8968106096718,
"volume_molar": 21.154645798950074,
"formula_full": "Zn1 In2 Te4",
"formula_reduced": "Zn(InTe2)2",
"formula_anonymous": "AB2C4",
"energy": -23.65284035,
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"updated_at": "2021-11-28T01:37:44.021000Z",
"spacegroup": 82
},
{
"id": "mp-568333",
"created_at": "2022-09-04T14:47:19.531495Z",
"structure_string": "K2 Sn1 Br6\n1.0\n0.000000 5.407070 5.407070\n5.407070 0.000000 5.407070\n5.407070 5.407070 0.000000\nK Sn Br\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sn\n0.244945 0.244945 0.755055 Br\n0.755055 0.755055 0.244945 Br\n0.755055 0.244945 0.244945 Br\n0.244945 0.755055 0.244945 Br\n0.244945 0.755055 0.755055 Br\n0.755055 0.244945 0.755055 Br\n",
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"elements": [
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"density": 3.5521570840559034,
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"volume": 316.1665874175465,
"volume_molar": 21.155552144859,
"formula_full": "K2 Sn1 Br6",
"formula_reduced": "K2SnBr6",
"formula_anonymous": "AB2C6",
"energy": -29.86448566,
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"updated_at": "2021-11-28T01:38:06.857000Z",
"spacegroup": 225
},
{
"id": "mp-568759",
"created_at": "2022-09-04T14:44:08.147955Z",
"structure_string": "Na4 Nd16 I28 N8\n1.0\n11.209044 0.000000 0.000000\n0.000000 12.117810 0.000000\n0.000000 0.000000 14.483765\nNa Nd I N\n4 16 28 8\ndirect\n0.048755 0.254099 0.902884 Na\n0.548755 0.754099 0.597116 Na\n0.451245 0.254099 0.402884 Na\n0.951245 0.754099 0.097116 Na\n0.916999 0.325340 0.400001 Nd\n0.121975 0.318393 0.584063 Nd\n0.398348 0.062368 0.913268 Nd\n0.123124 0.583892 0.418290 Nd\n0.378025 0.318393 0.084063 Nd\n0.623124 0.083892 0.081710 Nd\n0.376876 0.583892 0.918290 Nd\n0.621975 0.818393 0.915937 Nd\n0.878025 0.818393 0.415937 Nd\n0.416999 0.825340 0.099999 Nd\n0.083001 0.825340 0.599999 Nd\n0.101652 0.062368 0.413268 Nd\n0.876876 0.083892 0.581710 Nd\n0.583001 0.325340 0.900001 Nd\n0.601652 0.562368 0.086732 Nd\n0.898348 0.562368 0.586732 Nd\n0.187113 0.294918 0.295253 I\n0.652914 0.960616 0.485785 I\n0.435725 0.037967 0.245487 I\n0.690217 0.291379 0.522542 I\n0.809783 0.291379 0.022542 I\n0.935725 0.537967 0.254513 I\n0.190217 0.791379 0.977458 I\n0.152914 0.460616 0.014215 I\n0.368483 0.598770 0.223916 I\n0.847086 0.960616 0.985785 I\n0.868483 0.098770 0.276084 I\n0.092201 0.837249 0.269668 I\n0.131517 0.598770 0.723916 I\n0.347086 0.460616 0.514215 I\n0.316425 0.115488 0.546892 I\n0.812887 0.794918 0.704747 I\n0.631517 0.098770 0.776084 I\n0.183575 0.115488 0.046892 I\n0.592201 0.337249 0.230332 I\n0.312887 0.294918 0.795253 I\n0.407799 0.837249 0.769668 I\n0.683575 0.615488 0.453108 I\n0.687113 0.794918 0.204747 I\n0.064275 0.037967 0.745487 I\n0.816425 0.615488 0.953108 I\n0.309783 0.791379 0.477458 I\n0.907799 0.337249 0.730332 I\n0.564275 0.537967 0.754513 I\n0.995241 0.697110 0.502770 N\n0.515668 0.947821 0.002995 N\n0.484332 0.447821 0.997005 N\n0.504759 0.697110 0.002770 N\n0.015668 0.447821 0.497005 N\n0.984332 0.947821 0.502995 N\n0.004759 0.197110 0.497230 N\n0.495241 0.197110 0.997230 N\n",
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],
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"formula_full": "Na4 Nd16 I28 N8",
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"spacegroup": 33
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{
"id": "mp-567809",
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"structure_string": "Ag2 I2\n1.0\n4.589103 0.000000 0.000000\n0.000000 4.589103 0.000000\n0.000000 0.000000 6.673183\nAg I\n2 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.728459 I\n0.500000 0.000000 0.271541 I\n",
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"spacegroup": 129
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{
"id": "mp-1214087",
"created_at": "2022-09-04T14:42:40.826155Z",
"structure_string": "Ca12 As4 I12\n1.0\n-6.265369 6.265369 6.265369\n6.265369 -6.265369 6.265369\n6.265369 6.265369 -6.265369\nCa As I\n12 4 12\ndirect\n0.469710 0.484855 0.234855 Ca\n0.750000 0.234855 0.265145 Ca\n0.750000 0.015145 0.484855 Ca\n0.234855 0.469710 0.484855 Ca\n0.265145 0.750000 0.234855 Ca\n0.030290 0.265145 0.015145 Ca\n0.015145 0.030290 0.265145 Ca\n0.484855 0.750000 0.015145 Ca\n0.484855 0.234855 0.469710 Ca\n0.015145 0.484855 0.750000 Ca\n0.265145 0.015145 0.030290 Ca\n0.234855 0.265145 0.750000 Ca\n0.250000 0.250000 0.250000 As\n0.500000 0.000000 0.250000 As\n0.000000 0.250000 0.500000 As\n0.250000 0.500000 0.000000 As\n0.250000 0.753149 0.746851 I\n0.506297 0.503149 0.753149 I\n0.993703 0.746851 0.996851 I\n0.746851 0.250000 0.753149 I\n0.996851 0.993703 0.746851 I\n0.250000 0.996851 0.503149 I\n0.753149 0.506297 0.503149 I\n0.503149 0.250000 0.996851 I\n0.753149 0.746851 0.250000 I\n0.746851 0.996851 0.993703 I\n0.996851 0.503149 0.250000 I\n0.503149 0.753149 0.506297 I\n",
"nsites": 28,
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"volume": 983.7844487330849,
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"formula_full": "Ca12 As4 I12",
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"energy": -108.24615553,
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{
"id": "mp-677162",
"created_at": "2022-09-04T14:45:14.494849Z",
"structure_string": "Yb2 Bi4 Te8\n1.0\n-4.979410 4.979410 4.959759\n4.979410 -4.979410 4.959759\n4.979410 4.979410 -4.959759\nYb Bi Te\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.750000 0.500000 Yb\n0.125000 0.390567 0.765567 Bi\n0.609433 0.375000 0.734433 Bi\n0.625000 0.359433 0.234433 Bi\n0.640567 0.875000 0.265567 Bi\n0.914485 0.628309 0.668217 Te\n0.335515 0.503732 0.213823 Te\n0.960091 0.246268 0.331783 Te\n0.289909 0.121691 0.786177 Te\n0.371691 0.039909 0.286177 Te\n0.496268 0.710091 0.831783 Te\n0.878309 0.664485 0.168217 Te\n0.753732 0.085515 0.713823 Te\n",
"nsites": 14,
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"density": 7.436149987369898,
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"volume": 491.899453209218,
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"formula_full": "Yb2 Bi4 Te8",
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{
"id": "mp-1023955",
"created_at": "2022-09-04T14:45:29.505784Z",
"structure_string": "Mo1 W1 Se2 S2\n1.0\n1.626708 -2.817541 0.000000\n1.626708 2.817541 0.000000\n0.000000 0.000000 22.998975\nMo W Se S\n1 1 2 2\ndirect\n0.000000 0.000000 0.150421 Mo\n0.333333 0.666667 0.451443 W\n0.333333 0.666667 0.076550 Se\n0.333333 0.666667 0.224318 Se\n0.000000 0.000000 0.518831 S\n0.000000 0.000000 0.384041 S\n",
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{
"id": "mp-1110692",
"created_at": "2022-09-04T14:43:11.101507Z",
"structure_string": "Rb3 Sc1 Cl6\n1.0\n0.000000 5.600999 5.600999\n5.600999 0.000000 5.600999\n5.600999 5.600999 0.000000\nRb Sc Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.777071 0.222929 0.222929 Cl\n0.222929 0.222929 0.777071 Cl\n0.222929 0.777071 0.777071 Cl\n0.222929 0.777071 0.222929 Cl\n0.777071 0.222929 0.777071 Cl\n0.777071 0.777071 0.222929 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"Cl"
],
"chemical_system": "Cl-Rb-Sc",
"density": 2.4291316566289716,
"density_atomic": 0.02845597816588135,
"volume": 351.42000537482755,
"volume_molar": 21.16300738247168,
"formula_full": "Rb3 Sc1 Cl6",
"formula_reduced": "Rb3ScCl6",
"formula_anonymous": "AB3C6",
"energy": -44.27126328,
"energy_per_atom": -4.427126328,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.58726328,
"band_gap": 4.081,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.006000Z",
"spacegroup": 225
}
]
}